6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine

C10H12F3N7S — CID 106434018

IUPAC6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(NCCSC(F)(F)F)nc(-n2ccnc2)n1
InChIInChI=1S/C10H12F3N7S/c1-14-7-17-8(16-3-5-21-10(11,12)13)19-9(18-7)20-4-2-15-6-20/h2,4,6H,3,5H2,1H3,(H2,14,16,17,18,19)
InChIKeyZBBRAYYJGJMIBR-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.76
Rot. Bonds6

About 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine

6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 106434018) has the molecular formula C10H12F3N7S and a molecular weight of 319.32 g/mol. Its IUPAC name is 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID106434018
Molecular FormulaC10H12F3N7S
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(NCCSC(F)(F)F)nc(-n2ccnc2)n1
InChIInChI=1S/C10H12F3N7S/c1-14-7-17-8(16-3-5-21-10(11,12)13)19-9(18-7)20-4-2-15-6-20/h2,4,6H,3,5H2,1H3,(H2,14,16,17,18,19)
InChIKeyZBBRAYYJGJMIBR-UHFFFAOYSA-N
XLogP1.76
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine (CID 106434018) is 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine is CNc1nc(NCCSC(F)(F)F)nc(-n2ccnc2)n1.
What is the InChIKey of 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ZBBRAYYJGJMIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N7S/c1-14-7-17-8(16-3-5-21-10(11,12)13)19-9(18-7)20-4-2-15-6-20/h2,4,6H,3,5H2,1H3,(H2,14,16,17,18,19).
What are the key properties of 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 319.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-4-N-methyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 106434018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).